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La2P3Ir4Pt

Alexandria ALEX

Alex-ID: agm004518913 · Space group: P-4m2 (#115)

Basic Information

Formula
La2P3Ir4Pt
Alex-ID
agm004518913
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
178.50
ų
Cell a
4.1779
Å
Cell b
4.1779
Å
Cell c
10.2266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2P3Ir4Pt
La
2.00 · 20.0%
P
3.00 · 30.0%
Ir
4.00 · 40.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-75.7823
eV
Raw total energy
-75.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

LaPt3 La7P12Ir17 LaPPt3 LaPPt

Computed at

2022-06-21 19:48:49.520104

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004518913).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004518913
data_agm004518913
_cell_length_a     4.17788
_cell_length_b     4.17788
_cell_length_c     10.22659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.50176
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.50000 0.00000 0.25557 1.00000
  La2 La 0.00000 0.50000 0.74443 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.86964 1.00000
  P3 P 0.00000 0.50000 0.13036 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.64768 1.00000
  Ir4 Ir 0.00000 0.50000 0.35232 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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